MMsINC Database Search


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MMsINC code: MMs01460634

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C18H15N3OS/c1-12-7-3-6-10-16(12)21-17(22)14-8-4-5-9-15(14)20-18(21)23-13(2)11-19/h3-10,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6244 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -5.82221	SlogP: 4.2882	Reactive groups: 0

Topological Properties
Globularity: 0.177105	Sterimol/B1: 2.09801	Sterimol/B2: 4.14937	Sterimol/B3: 6.29945
Sterimol/B4: 8.56901	Sterimol/L: 14.1806

Surface and Volume Properties
Accessible surface: 543.984	Positive charged surface: 290.528	Negative charged surface: 253.456	Volume: 304.75
Hydrophobic surface: 409.033	Hydrophilic surface: 134.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.